GENERAL INFO

Title: 000066810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 S 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2732.77628771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2743 -3.2281 2.3003 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8907 -134.8373 -131.9327 19.2075 6.4193 -1.8338

JOB |

Energies

Energy Value Units
SCF Done: -2732.77627633 Eh
Zero-point correction 0.181581 Eh
Thermal correction to Energy 0.202309 Eh
Thermal correction to Enthalpy 0.203254 Eh
Thermal correction to Gibbs Free Energy 0.127521 Eh
Sum of electronic and zero-point Energies -2732.594695 Eh
Sum of electronic and thermal Energies -2732.573967 Eh
Sum of electronic and thermal Enthalpies -2732.573023 Eh
Sum of electronic and thermal Free Energies -2732.648756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7659 1.9396 2.5527 6.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9020 -129.3563 -130.1921 20.0690 -3.7869 3.2646

Report data Creative Commons License
This HTML file Creative Commons License